Butyl (2E)-2-hexenoate

Details

• Internal ID: 644a8f9f-0150-4ed6-b3d9-b775375029f0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: butyl (E)-hex-2-enoate
• SMILES (Canonical): CCCCOC(=O)C=CCCC
• SMILES (Isomeric): CCCCOC(=O)/C=C/CCC
• InChI: InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+
• InChI Key: OPVSKLFHWQRZKR-BQYQJAHWSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 2-Hexenoic acid, butyl ester, (E)-
• (E)-2-Hexenoic acid butyl ester
• 54411-16-4
• butyl (E)-hex-2-enoate
• Butyl (E)-2-hexenoate
• Butyl trans-hex-2-enoate
• butyl-(e)-hex-2-enoate
• SCHEMBL6661633
• OPVSKLFHWQRZKR-BQYQJAHWSA-N
• 2-HEXENOIC ACID BUTYL ESTER

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.9755	97.55%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4425	44.25%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7804	78.04%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.9666	96.66%
CYP3A4 substrate	-	0.5483	54.83%
CYP2C9 substrate	+	0.6104	61.04%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.9491	94.91%
CYP2C9 inhibition	-	0.9393	93.93%
CYP2C19 inhibition	-	0.8712	87.12%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	+	0.5940	59.40%
CYP2C8 inhibition	-	0.8697	86.97%
CYP inhibitory promiscuity	-	0.8039	80.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.5973	59.73%
Eye corrosion	+	0.9788	97.88%
Eye irritation	+	0.9779	97.79%
Skin irritation	+	0.8674	86.74%
Skin corrosion	-	0.8182	81.82%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6376	63.76%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.8985	89.85%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.8459	84.59%
Estrogen receptor binding	-	0.8031	80.31%
Androgen receptor binding	-	0.7038	70.38%
Thyroid receptor binding	-	0.7825	78.25%
Glucocorticoid receptor binding	-	0.7723	77.23%
Aromatase binding	-	0.8654	86.54%
PPAR gamma	-	0.7034	70.34%
Honey bee toxicity	-	0.9856	98.56%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8494	84.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.10%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.47%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.93%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.96%	94.33%

Plants that contains it

• Uncaria macrophylla

Cross-Links

• PubChem: 5370502
• NPASS: NPC161893